1-[3-(furan-2-ylsulfanyl)-6-(1H-indol-2-yl)-5-piperidin-1-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-2-quinolin-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline

C50H39N7OS — CID 141421498

IUPAC1-[3-(furan-2-ylsulfanyl)-6-(1H-indol-2-yl)-5-piperidin-1-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-2-quinolin-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline
SMILESc1ccc(C2C(N3CCCCC3)=C(c3cc4ccccc4[nH]3)C(c3nccc4ccccc34)=C(c3ccc4ccccc4n3)C2(Sc2ccco2)c2ncccn2)nc1
InChIInChI=1S/C50H39N7OS/c1-10-29-57(30-11-1)48-43(41-32-35-16-4-7-19-38(35)56-41)44(47-36-17-5-2-14-33(36)24-28-52-47)45(40-23-22-34-15-3-6-18-37(34)55-40)50(49-53-26-13-27-54-49,59-42-21-12-31-58-42)46(48)39-20-8-9-25-51-39/h2-9,12-28,31-32,46,56H,1,10-11,29-30H2
InChIKeyBKTNUKLSKSSFKD-UHFFFAOYSA-N
MW785.98 g/mol
LogP11.34
Rot. Bonds8

About 1-[3-(furan-2-ylsulfanyl)-6-(1H-indol-2-yl)-5-piperidin-1-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-2-quinolin-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline

1-[3-(furan-2-ylsulfanyl)-6-(1H-indol-2-yl)-5-piperidin-1-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-2-quinolin-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline (PubChem CID 141421498) has the molecular formula C50H39N7OS and a molecular weight of 785.98 g/mol. Its IUPAC name is 1-[3-(furan-2-ylsulfanyl)-6-(1H-indol-2-yl)-5-piperidin-1-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-2-quinolin-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline.

Molecular Properties

Compound Name1-[3-(furan-2-ylsulfanyl)-6-(1H-indol-2-yl)-5-piperidin-1-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-2-quinolin-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline
PubChem CID141421498
Molecular FormulaC50H39N7OS
Molecular Weight785.98 g/mol
Exact Mass785.29
IUPAC Name1-[3-(furan-2-ylsulfanyl)-6-(1H-indol-2-yl)-5-piperidin-1-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-2-quinolin-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline
SMILESc1ccc(C2C(N3CCCCC3)=C(c3cc4ccccc4[nH]3)C(c3nccc4ccccc34)=C(c3ccc4ccccc4n3)C2(Sc2ccco2)c2ncccn2)nc1
InChIInChI=1S/C50H39N7OS/c1-10-29-57(30-11-1)48-43(41-32-35-16-4-7-19-38(35)56-41)44(47-36-17-5-2-14-33(36)24-28-52-47)45(40-23-22-34-15-3-6-18-37(34)55-40)50(49-53-26-13-27-54-49,59-42-21-12-31-58-42)46(48)39-20-8-9-25-51-39/h2-9,12-28,31-32,46,56H,1,10-11,29-30H2
InChIKeyBKTNUKLSKSSFKD-UHFFFAOYSA-N
XLogP11.34
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.98
LogP ≤ 511.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-(furan-2-ylsulfanyl)-6-(1H-indol-2-yl)-5-piperidin-1-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-2-quinolin-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,9-Dimethylcarbazole;2,5-dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine
CID 157238503
Benzene;bis(1,1'-biphenyl);2,5-dimethylpyrimidine;ethane;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;thiophene
CID 157255639
cumene;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;4-propan-2-ylquinoline;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 157299544
2-tert-butylquinazoline;2-propan-2-yl-1H-benzimidazole;2-propan-2-ylfuran;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylpyrido[2,3-d]pyrimidine;4-propan-2-ylpyrido[3,4-d]pyrimidine;4-propan-2-ylquinazoline;2-propan-2-ylquinoline;4-propan-2-ylquinoline;2-propan-2-ylquinoxaline
CID 157341949
2,5-dimethyl-1H-pyrrole;ethane;methylcyclohexane;2-methylfuran;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene
CID 157353944
2,5-Dimethylfuran;2,7-dimethylphenanthrene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine
CID 157428980
Acridine;ethane;furan;1-methylpyrrole;pyridine;thiophene;1,3,5-triazine
CID 157812463
2,5-Dimethylfuran;1,3-dimethylisoquinoline;2,7-dimethylphenanthrene;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,4-dimethylquinoline;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine
CID 158026799
2,5-Dimethylfuran;2,7-dimethylphenanthrene;2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylpyrimidine;4,6-dimethylpyrimidine;2,4-dimethylquinazoline;2,5-dimethylthiophene;bis(2,4-dimethyl-1,3,5-triazine);ethane
CID 158235979
ethane;methylcyclohexane;2-methylfuran;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;3-methylthiophene;toluene
CID 158271471
Ethane;furan;isoquinoline;2-methyl-1,3,5-triazine;phenanthrene;pyrazine;bis(pyrimidine);quinazoline;quinoline;thiophene
CID 158696876
2-(2,4-dimethylfuran-3-yl)-5-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)quinazolin-4-amine;5-phenyl-N-(pyridin-2-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-amine
CID 158711113

Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-ylsulfanyl)-6-(1H-indol-2-yl)-5-piperidin-1-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-2-quinolin-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline?
The IUPAC name of 1-[3-(furan-2-ylsulfanyl)-6-(1H-indol-2-yl)-5-piperidin-1-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-2-quinolin-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline (CID 141421498) is 1-[3-(furan-2-ylsulfanyl)-6-(1H-indol-2-yl)-5-piperidin-1-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-2-quinolin-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline.
What is the SMILES notation for 1-[3-(furan-2-ylsulfanyl)-6-(1H-indol-2-yl)-5-piperidin-1-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-2-quinolin-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline?
The canonical SMILES for 1-[3-(furan-2-ylsulfanyl)-6-(1H-indol-2-yl)-5-piperidin-1-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-2-quinolin-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline is c1ccc(C2C(N3CCCCC3)=C(c3cc4ccccc4[nH]3)C(c3nccc4ccccc34)=C(c3ccc4ccccc4n3)C2(Sc2ccco2)c2ncccn2)nc1.
What is the InChIKey of 1-[3-(furan-2-ylsulfanyl)-6-(1H-indol-2-yl)-5-piperidin-1-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-2-quinolin-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline?
The InChIKey is BKTNUKLSKSSFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39N7OS/c1-10-29-57(30-11-1)48-43(41-32-35-16-4-7-19-38(35)56-41)44(47-36-17-5-2-14-33(36)24-28-52-47)45(40-23-22-34-15-3-6-18-37(34)55-40)50(49-53-26-13-27-54-49,59-42-21-12-31-58-42)46(48)39-20-8-9-25-51-39/h2-9,12-28,31-32,46,56H,1,10-11,29-30H2.
What are the key properties of 1-[3-(furan-2-ylsulfanyl)-6-(1H-indol-2-yl)-5-piperidin-1-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-2-quinolin-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline?
1-[3-(furan-2-ylsulfanyl)-6-(1H-indol-2-yl)-5-piperidin-1-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-2-quinolin-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline has a molecular weight of 785.98 g/mol, XLogP of 11.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-ylsulfanyl)-6-(1H-indol-2-yl)-5-piperidin-1-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-2-quinolin-2-ylcyclohexa-1,5-dien-1-yl]isoquinoline is sourced from PubChem (CID 141421498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).